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ID: ALA5200367
Max Phase: Preclinical
Molecular Formula: C20H20N6O
Molecular Weight: 360.42
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1
Standard InChI: InChI=1S/C20H20N6O/c1-20(2,3)16-6-4-13(8-21-16)19(27)25-17-12-26-11-14(5-7-18(26)24-17)15-9-22-23-10-15/h4-12H,1-3H3,(H,22,23)(H,25,27)
Standard InChI Key: BNBGXFKXNXXHEZ-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual specificity protein kinase CLK2 3942 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.42 | Molecular Weight (Monoisotopic): 360.1699 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.81 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.92 |
References
| 1. El-Gamil DS, ElHady AK, Chen PJ, Hwang TL, Abadi AH, Abdel-Halim M, Engel M.. (2022) Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker., 238 [PMID:35635953] [10.1016/j.ejmech.2022.114411] |
Source
Source(1):